USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 ASN : amide:sc= -0.318 K(o=-0.32,f=-2.9) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 12 MET CE :methyl 153:sc=-0.000993 (180deg=-0.806) USER MOD Single : A 14 GLN : amide:sc= -0.642 K(o=-0.64,f=-1.2) USER MOD Single : A 18 ASN : amide:sc= -0.035 K(o=-0.035,f=-0.55!) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -2.65! C(o=-2.7!,f=-3.2!) USER MOD Single : A 33 THR OG1 : rot -71:sc= 0.217 USER MOD Single : A 35 SER OG : rot 51:sc= -0.128 USER MOD Single : A 37 SER OG : rot 35:sc= 1.22 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N ASN A 9 -2.805 9.101 3.459 1.00 0.00 N ATOM 83 CA ASN A 9 -3.778 9.613 2.500 1.00 0.00 C ATOM 84 C ASN A 9 -4.829 8.556 2.174 1.00 0.00 C ATOM 85 O ASN A 9 -4.621 7.705 1.309 1.00 0.00 O ATOM 86 CB ASN A 9 -3.074 10.061 1.217 1.00 0.00 C ATOM 87 CG ASN A 9 -3.813 11.181 0.512 1.00 0.00 C ATOM 88 OD1 ASN A 9 -5.038 11.277 0.590 1.00 0.00 O ATOM 89 ND2 ASN A 9 -3.070 12.036 -0.181 1.00 0.00 N ATOM 0 HA ASN A 9 -4.278 10.470 2.951 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.063 10.391 1.457 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.980 9.210 0.542 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.512 12.811 -0.676 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.058 11.918 -0.218 1.00 0.00 H new ATOM 96 N ARG A 10 -5.958 8.618 2.872 1.00 0.00 N ATOM 97 CA ARG A 10 -7.041 7.666 2.658 1.00 0.00 C ATOM 98 C ARG A 10 -7.298 7.461 1.168 1.00 0.00 C ATOM 99 O ARG A 10 -7.830 6.430 0.757 1.00 0.00 O ATOM 100 CB ARG A 10 -8.319 8.152 3.344 1.00 0.00 C ATOM 101 CG ARG A 10 -8.995 9.308 2.625 1.00 0.00 C ATOM 102 CD ARG A 10 -8.414 10.647 3.053 1.00 0.00 C ATOM 103 NE ARG A 10 -8.750 10.972 4.436 1.00 0.00 N ATOM 104 CZ ARG A 10 -9.949 11.393 4.822 1.00 0.00 C ATOM 105 NH1 ARG A 10 -10.922 11.538 3.933 1.00 0.00 N ATOM 106 NH2 ARG A 10 -10.178 11.668 6.100 1.00 0.00 N ATOM 0 H ARG A 10 -6.147 9.317 3.590 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.743 6.712 3.093 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.020 7.321 3.417 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.080 8.458 4.362 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.877 9.187 1.548 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.065 9.291 2.833 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -7.330 10.625 2.939 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.788 11.431 2.395 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.024 10.870 5.145 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.751 11.326 2.950 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.842 11.861 4.232 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.433 11.556 6.787 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.099 11.991 6.395 1.00 0.00 H new ATOM 120 N GLN A 11 -6.917 8.450 0.365 1.00 0.00 N ATOM 121 CA GLN A 11 -7.107 8.377 -1.078 1.00 0.00 C ATOM 122 C GLN A 11 -6.074 7.456 -1.718 1.00 0.00 C ATOM 123 O GLN A 11 -6.424 6.525 -2.444 1.00 0.00 O ATOM 124 CB GLN A 11 -7.015 9.773 -1.697 1.00 0.00 C ATOM 125 CG GLN A 11 -8.263 10.615 -1.487 1.00 0.00 C ATOM 126 CD GLN A 11 -8.258 11.884 -2.316 1.00 0.00 C ATOM 127 OE1 GLN A 11 -7.812 11.887 -3.464 1.00 0.00 O ATOM 128 NE2 GLN A 11 -8.755 12.972 -1.739 1.00 0.00 N ATOM 0 H GLN A 11 -6.475 9.310 0.690 1.00 0.00 H new ATOM 0 HA GLN A 11 -8.099 7.967 -1.268 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.159 10.295 -1.270 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.828 9.676 -2.766 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -9.143 10.023 -1.741 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -8.348 10.875 -0.432 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -9.114 12.925 -0.786 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.778 13.855 -2.249 1.00 0.00 H new ATOM 137 N MET A 12 -4.801 7.722 -1.445 1.00 0.00 N ATOM 138 CA MET A 12 -3.717 6.915 -1.994 1.00 0.00 C ATOM 139 C MET A 12 -3.982 5.429 -1.777 1.00 0.00 C ATOM 140 O MET A 12 -3.670 4.600 -2.634 1.00 0.00 O ATOM 141 CB MET A 12 -2.385 7.307 -1.351 1.00 0.00 C ATOM 142 CG MET A 12 -1.844 8.640 -1.839 1.00 0.00 C ATOM 143 SD MET A 12 -0.374 9.166 -0.936 1.00 0.00 S ATOM 144 CE MET A 12 0.822 7.960 -1.506 1.00 0.00 C ATOM 0 H MET A 12 -4.495 8.490 -0.847 1.00 0.00 H new ATOM 0 HA MET A 12 -3.664 7.103 -3.066 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.512 7.350 -0.269 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.649 6.529 -1.555 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.606 8.565 -2.900 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.618 9.400 -1.739 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.823 8.387 -1.452 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.772 7.072 -0.876 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.599 7.686 -2.537 1.00 0.00 H new ATOM 154 N LEU A 13 -4.559 5.097 -0.627 1.00 0.00 N ATOM 155 CA LEU A 13 -4.866 3.709 -0.298 1.00 0.00 C ATOM 156 C LEU A 13 -5.710 3.063 -1.393 1.00 0.00 C ATOM 157 O LEU A 13 -5.248 2.166 -2.096 1.00 0.00 O ATOM 158 CB LEU A 13 -5.603 3.633 1.041 1.00 0.00 C ATOM 159 CG LEU A 13 -5.983 2.231 1.519 1.00 0.00 C ATOM 160 CD1 LEU A 13 -7.201 1.722 0.764 1.00 0.00 C ATOM 161 CD2 LEU A 13 -4.812 1.275 1.351 1.00 0.00 C ATOM 0 H LEU A 13 -4.824 5.769 0.093 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.926 3.163 -0.220 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.979 4.098 1.804 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.513 4.229 0.967 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.234 2.285 2.578 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.457 0.723 1.117 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.042 2.394 0.935 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.978 1.684 -0.302 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.100 0.282 1.696 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.530 1.226 0.299 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.965 1.631 1.937 1.00 0.00 H new ATOM 173 N GLN A 14 -6.947 3.528 -1.531 1.00 0.00 N ATOM 174 CA GLN A 14 -7.854 2.996 -2.541 1.00 0.00 C ATOM 175 C GLN A 14 -7.119 2.743 -3.853 1.00 0.00 C ATOM 176 O GLN A 14 -7.531 1.905 -4.654 1.00 0.00 O ATOM 177 CB GLN A 14 -9.017 3.963 -2.773 1.00 0.00 C ATOM 178 CG GLN A 14 -9.987 3.501 -3.848 1.00 0.00 C ATOM 179 CD GLN A 14 -10.362 2.039 -3.706 1.00 0.00 C ATOM 180 OE1 GLN A 14 -10.019 1.213 -4.552 1.00 0.00 O ATOM 181 NE2 GLN A 14 -11.071 1.711 -2.632 1.00 0.00 N ATOM 0 H GLN A 14 -7.344 4.272 -0.957 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.247 2.047 -2.176 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -9.561 4.096 -1.838 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.618 4.938 -3.051 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -10.890 4.110 -3.803 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -9.541 3.664 -4.829 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -11.334 2.428 -1.956 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -11.353 0.742 -2.483 1.00 0.00 H new ATOM 190 N GLU A 15 -6.028 3.473 -4.066 1.00 0.00 N ATOM 191 CA GLU A 15 -5.237 3.326 -5.281 1.00 0.00 C ATOM 192 C GLU A 15 -4.328 2.104 -5.195 1.00 0.00 C ATOM 193 O GLU A 15 -4.402 1.201 -6.030 1.00 0.00 O ATOM 194 CB GLU A 15 -4.398 4.583 -5.525 1.00 0.00 C ATOM 195 CG GLU A 15 -4.129 4.860 -6.994 1.00 0.00 C ATOM 196 CD GLU A 15 -3.722 6.298 -7.252 1.00 0.00 C ATOM 197 OE1 GLU A 15 -4.472 7.209 -6.841 1.00 0.00 O ATOM 198 OE2 GLU A 15 -2.655 6.513 -7.864 1.00 0.00 O ATOM 0 H GLU A 15 -5.673 4.171 -3.413 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.924 3.188 -6.116 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.910 5.441 -5.090 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.447 4.481 -5.003 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.341 4.195 -7.347 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.024 4.630 -7.573 1.00 0.00 H new ATOM 205 N LEU A 16 -3.470 2.082 -4.181 1.00 0.00 N ATOM 206 CA LEU A 16 -2.546 0.971 -3.985 1.00 0.00 C ATOM 207 C LEU A 16 -3.301 -0.345 -3.827 1.00 0.00 C ATOM 208 O LEU A 16 -2.890 -1.377 -4.359 1.00 0.00 O ATOM 209 CB LEU A 16 -1.671 1.220 -2.755 1.00 0.00 C ATOM 210 CG LEU A 16 -2.311 0.909 -1.402 1.00 0.00 C ATOM 211 CD1 LEU A 16 -2.160 -0.567 -1.067 1.00 0.00 C ATOM 212 CD2 LEU A 16 -1.695 1.771 -0.309 1.00 0.00 C ATOM 0 H LEU A 16 -3.395 2.821 -3.482 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.910 0.900 -4.868 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.765 0.622 -2.852 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.365 2.266 -2.758 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.374 1.140 -1.463 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.621 -0.770 -0.101 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.649 -1.166 -1.835 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.102 -0.824 -1.025 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.163 1.536 0.647 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.625 1.572 -0.248 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.855 2.824 -0.542 1.00 0.00 H new ATOM 224 N VAL A 17 -4.409 -0.301 -3.094 1.00 0.00 N ATOM 225 CA VAL A 17 -5.224 -1.489 -2.869 1.00 0.00 C ATOM 226 C VAL A 17 -5.809 -2.010 -4.177 1.00 0.00 C ATOM 227 O VAL A 17 -5.842 -3.216 -4.416 1.00 0.00 O ATOM 228 CB VAL A 17 -6.373 -1.202 -1.884 1.00 0.00 C ATOM 229 CG1 VAL A 17 -7.479 -0.412 -2.567 1.00 0.00 C ATOM 230 CG2 VAL A 17 -6.915 -2.501 -1.305 1.00 0.00 C ATOM 0 H VAL A 17 -4.763 0.544 -2.646 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.568 -2.247 -2.441 1.00 0.00 H new ATOM 0 HB VAL A 17 -5.982 -0.599 -1.064 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.281 -0.219 -1.855 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.079 0.535 -2.929 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.870 -0.985 -3.408 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.726 -2.280 -0.611 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.290 -3.131 -2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -6.118 -3.024 -0.777 1.00 0.00 H new ATOM 240 N ASN A 18 -6.269 -1.092 -5.020 1.00 0.00 N ATOM 241 CA ASN A 18 -6.853 -1.459 -6.305 1.00 0.00 C ATOM 242 C ASN A 18 -6.026 -2.544 -6.989 1.00 0.00 C ATOM 243 O ASN A 18 -6.572 -3.484 -7.565 1.00 0.00 O ATOM 244 CB ASN A 18 -6.954 -0.231 -7.212 1.00 0.00 C ATOM 245 CG ASN A 18 -7.992 -0.404 -8.305 1.00 0.00 C ATOM 246 OD1 ASN A 18 -8.257 -1.518 -8.754 1.00 0.00 O ATOM 247 ND2 ASN A 18 -8.585 0.703 -8.737 1.00 0.00 N ATOM 0 H ASN A 18 -6.249 -0.089 -4.837 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.854 -1.851 -6.122 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.206 0.642 -6.610 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.982 -0.036 -7.665 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.292 0.650 -9.470 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.334 1.606 -8.335 1.00 0.00 H new ATOM 254 N ALA A 19 -4.706 -2.405 -6.920 1.00 0.00 N ATOM 255 CA ALA A 19 -3.803 -3.374 -7.529 1.00 0.00 C ATOM 256 C ALA A 19 -4.040 -4.773 -6.970 1.00 0.00 C ATOM 257 O ALA A 19 -4.103 -5.748 -7.717 1.00 0.00 O ATOM 258 CB ALA A 19 -2.356 -2.955 -7.314 1.00 0.00 C ATOM 0 H ALA A 19 -4.238 -1.631 -6.449 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.007 -3.400 -8.599 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.693 -3.688 -7.774 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.189 -1.978 -7.768 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.149 -2.898 -6.245 1.00 0.00 H new ATOM 264 N GLY A 20 -4.170 -4.863 -5.650 1.00 0.00 N ATOM 265 CA GLY A 20 -4.398 -6.147 -5.013 1.00 0.00 C ATOM 266 C GLY A 20 -3.663 -6.278 -3.693 1.00 0.00 C ATOM 267 O GLY A 20 -3.083 -7.324 -3.399 1.00 0.00 O ATOM 0 H GLY A 20 -4.122 -4.070 -5.010 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.467 -6.281 -4.845 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.078 -6.944 -5.684 1.00 0.00 H new ATOM 271 N CYS A 21 -3.686 -5.215 -2.897 1.00 0.00 N ATOM 272 CA CYS A 21 -3.015 -5.215 -1.602 1.00 0.00 C ATOM 273 C CYS A 21 -4.030 -5.232 -0.464 1.00 0.00 C ATOM 274 O CYS A 21 -5.137 -4.710 -0.598 1.00 0.00 O ATOM 275 CB CYS A 21 -2.108 -3.990 -1.475 1.00 0.00 C ATOM 276 SG CYS A 21 -0.672 -4.242 -0.405 1.00 0.00 S ATOM 0 H CYS A 21 -4.162 -4.342 -3.125 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.407 -6.117 -1.535 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.762 -3.703 -2.468 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.694 -3.156 -1.088 1.00 0.00 H new ATOM 0 HG CYS A 21 0.035 -3.152 -0.363 1.00 0.00 H new ATOM 282 N ASP A 22 -3.645 -5.836 0.655 1.00 0.00 N ATOM 283 CA ASP A 22 -4.521 -5.922 1.817 1.00 0.00 C ATOM 284 C ASP A 22 -4.881 -4.532 2.331 1.00 0.00 C ATOM 285 O ASP A 22 -4.060 -3.615 2.293 1.00 0.00 O ATOM 286 CB ASP A 22 -3.852 -6.733 2.928 1.00 0.00 C ATOM 287 CG ASP A 22 -4.157 -8.215 2.827 1.00 0.00 C ATOM 288 OD1 ASP A 22 -4.301 -8.714 1.692 1.00 0.00 O ATOM 289 OD2 ASP A 22 -4.252 -8.875 3.884 1.00 0.00 O ATOM 0 H ASP A 22 -2.732 -6.273 0.782 1.00 0.00 H new ATOM 0 HA ASP A 22 -5.439 -6.425 1.512 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.773 -6.583 2.884 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.186 -6.361 3.897 1.00 0.00 H new ATOM 294 N GLN A 23 -6.111 -4.383 2.811 1.00 0.00 N ATOM 295 CA GLN A 23 -6.579 -3.103 3.331 1.00 0.00 C ATOM 296 C GLN A 23 -5.964 -2.813 4.696 1.00 0.00 C ATOM 297 O GLN A 23 -5.561 -1.686 4.978 1.00 0.00 O ATOM 298 CB GLN A 23 -8.105 -3.098 3.433 1.00 0.00 C ATOM 299 CG GLN A 23 -8.714 -1.706 3.366 1.00 0.00 C ATOM 300 CD GLN A 23 -10.136 -1.666 3.890 1.00 0.00 C ATOM 301 OE1 GLN A 23 -11.093 -1.822 3.131 1.00 0.00 O ATOM 302 NE2 GLN A 23 -10.282 -1.455 5.192 1.00 0.00 N ATOM 0 H GLN A 23 -6.802 -5.132 2.851 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.266 -2.321 2.639 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.517 -3.705 2.627 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.400 -3.570 4.370 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.098 -1.016 3.943 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.701 -1.357 2.333 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.461 -1.331 5.784 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.216 -1.417 5.601 1.00 0.00 H new ATOM 311 N GLU A 24 -5.898 -3.839 5.540 1.00 0.00 N ATOM 312 CA GLU A 24 -5.334 -3.692 6.877 1.00 0.00 C ATOM 313 C GLU A 24 -3.814 -3.568 6.815 1.00 0.00 C ATOM 314 O GLU A 24 -3.191 -3.004 7.714 1.00 0.00 O ATOM 315 CB GLU A 24 -5.724 -4.885 7.752 1.00 0.00 C ATOM 316 CG GLU A 24 -5.375 -6.230 7.139 1.00 0.00 C ATOM 317 CD GLU A 24 -6.488 -6.782 6.270 1.00 0.00 C ATOM 318 OE1 GLU A 24 -7.550 -7.138 6.821 1.00 0.00 O ATOM 319 OE2 GLU A 24 -6.296 -6.858 5.039 1.00 0.00 O ATOM 0 H GLU A 24 -6.228 -4.779 5.322 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.738 -2.780 7.317 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.226 -4.795 8.717 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.797 -4.850 7.943 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -4.469 -6.128 6.541 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.154 -6.941 7.935 1.00 0.00 H new ATOM 326 N MET A 25 -3.226 -4.099 5.749 1.00 0.00 N ATOM 327 CA MET A 25 -1.779 -4.047 5.570 1.00 0.00 C ATOM 328 C MET A 25 -1.362 -2.745 4.893 1.00 0.00 C ATOM 329 O MET A 25 -0.596 -1.962 5.454 1.00 0.00 O ATOM 330 CB MET A 25 -1.304 -5.242 4.740 1.00 0.00 C ATOM 331 CG MET A 25 0.204 -5.435 4.762 1.00 0.00 C ATOM 332 SD MET A 25 0.757 -6.718 3.623 1.00 0.00 S ATOM 333 CE MET A 25 1.512 -7.878 4.759 1.00 0.00 C ATOM 0 H MET A 25 -3.728 -4.570 4.996 1.00 0.00 H new ATOM 0 HA MET A 25 -1.314 -4.089 6.555 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.784 -6.147 5.113 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.630 -5.110 3.708 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.691 -4.494 4.507 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.519 -5.692 5.773 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.903 -8.730 4.203 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.327 -7.388 5.292 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.766 -8.223 5.475 1.00 0.00 H new ATOM 343 N ALA A 26 -1.870 -2.522 3.686 1.00 0.00 N ATOM 344 CA ALA A 26 -1.551 -1.314 2.934 1.00 0.00 C ATOM 345 C ALA A 26 -1.371 -0.120 3.865 1.00 0.00 C ATOM 346 O ALA A 26 -0.364 0.584 3.800 1.00 0.00 O ATOM 347 CB ALA A 26 -2.638 -1.028 1.909 1.00 0.00 C ATOM 0 H ALA A 26 -2.504 -3.162 3.207 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.609 -1.479 2.411 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.387 -0.124 1.355 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.716 -1.867 1.218 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.591 -0.888 2.419 1.00 0.00 H new ATOM 353 N GLY A 27 -2.355 0.103 4.731 1.00 0.00 N ATOM 354 CA GLY A 27 -2.285 1.214 5.663 1.00 0.00 C ATOM 355 C GLY A 27 -0.967 1.264 6.409 1.00 0.00 C ATOM 356 O GLY A 27 -0.211 2.228 6.283 1.00 0.00 O ATOM 0 H GLY A 27 -3.199 -0.465 4.804 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.427 2.149 5.120 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.102 1.134 6.380 1.00 0.00 H new ATOM 360 N ARG A 28 -0.690 0.224 7.188 1.00 0.00 N ATOM 361 CA ARG A 28 0.546 0.154 7.959 1.00 0.00 C ATOM 362 C ARG A 28 1.710 0.752 7.175 1.00 0.00 C ATOM 363 O ARG A 28 2.277 1.772 7.566 1.00 0.00 O ATOM 364 CB ARG A 28 0.858 -1.296 8.332 1.00 0.00 C ATOM 365 CG ARG A 28 0.045 -1.811 9.508 1.00 0.00 C ATOM 366 CD ARG A 28 0.409 -3.247 9.851 1.00 0.00 C ATOM 367 NE ARG A 28 1.564 -3.321 10.742 1.00 0.00 N ATOM 368 CZ ARG A 28 2.088 -4.463 11.173 1.00 0.00 C ATOM 369 NH1 ARG A 28 1.564 -5.621 10.795 1.00 0.00 N ATOM 370 NH2 ARG A 28 3.139 -4.448 11.983 1.00 0.00 N ATOM 0 H ARG A 28 -1.305 -0.582 7.302 1.00 0.00 H new ATOM 0 HA ARG A 28 0.409 0.734 8.871 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.673 -1.933 7.467 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.918 -1.381 8.569 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.215 -1.174 10.376 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.017 -1.750 9.272 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.444 -3.735 10.322 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.623 -3.796 8.934 1.00 0.00 H new ATOM 0 HE ARG A 28 1.992 -2.448 11.050 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.757 -5.636 10.172 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.968 -6.496 11.127 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.545 -3.559 12.275 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.541 -5.325 12.314 1.00 0.00 H new ATOM 384 N ALA A 29 2.063 0.108 6.067 1.00 0.00 N ATOM 385 CA ALA A 29 3.158 0.576 5.227 1.00 0.00 C ATOM 386 C ALA A 29 2.982 2.047 4.864 1.00 0.00 C ATOM 387 O ALA A 29 3.871 2.866 5.101 1.00 0.00 O ATOM 388 CB ALA A 29 3.258 -0.272 3.968 1.00 0.00 C ATOM 0 H ALA A 29 1.606 -0.740 5.731 1.00 0.00 H new ATOM 0 HA ALA A 29 4.084 0.477 5.793 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.080 0.089 3.350 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.440 -1.311 4.243 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.326 -0.203 3.408 1.00 0.00 H new ATOM 394 N LEU A 30 1.831 2.375 4.287 1.00 0.00 N ATOM 395 CA LEU A 30 1.539 3.748 3.890 1.00 0.00 C ATOM 396 C LEU A 30 1.993 4.733 4.962 1.00 0.00 C ATOM 397 O LEU A 30 2.633 5.742 4.662 1.00 0.00 O ATOM 398 CB LEU A 30 0.041 3.916 3.629 1.00 0.00 C ATOM 399 CG LEU A 30 -0.436 3.581 2.216 1.00 0.00 C ATOM 400 CD1 LEU A 30 -1.947 3.719 2.115 1.00 0.00 C ATOM 401 CD2 LEU A 30 0.252 4.474 1.195 1.00 0.00 C ATOM 0 H LEU A 30 1.085 1.709 4.084 1.00 0.00 H new ATOM 0 HA LEU A 30 2.088 3.960 2.972 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.503 3.286 4.333 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.232 4.948 3.848 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.171 2.546 2.001 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.268 3.476 1.102 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.423 3.036 2.819 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.235 4.743 2.351 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.100 4.221 0.195 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.019 5.517 1.409 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.330 4.324 1.249 1.00 0.00 H new ATOM 413 N LYS A 31 1.661 4.434 6.213 1.00 0.00 N ATOM 414 CA LYS A 31 2.038 5.290 7.331 1.00 0.00 C ATOM 415 C LYS A 31 3.545 5.248 7.565 1.00 0.00 C ATOM 416 O LYS A 31 4.203 6.287 7.616 1.00 0.00 O ATOM 417 CB LYS A 31 1.302 4.859 8.602 1.00 0.00 C ATOM 418 CG LYS A 31 1.037 6.000 9.568 1.00 0.00 C ATOM 419 CD LYS A 31 -0.297 6.671 9.288 1.00 0.00 C ATOM 420 CE LYS A 31 -1.452 5.893 9.900 1.00 0.00 C ATOM 421 NZ LYS A 31 -2.772 6.467 9.519 1.00 0.00 N ATOM 0 H LYS A 31 1.131 3.604 6.478 1.00 0.00 H new ATOM 0 HA LYS A 31 1.755 6.313 7.084 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.353 4.401 8.324 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.889 4.093 9.110 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.047 5.622 10.590 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.838 6.735 9.492 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.287 7.685 9.689 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.444 6.756 8.211 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.401 4.853 9.576 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.355 5.894 10.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.533 5.908 9.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.831 7.451 9.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.876 6.443 8.484 1.00 0.00 H new ATOM 435 N GLN A 32 4.084 4.042 7.706 1.00 0.00 N ATOM 436 CA GLN A 32 5.513 3.866 7.934 1.00 0.00 C ATOM 437 C GLN A 32 6.327 4.726 6.973 1.00 0.00 C ATOM 438 O GLN A 32 7.186 5.503 7.392 1.00 0.00 O ATOM 439 CB GLN A 32 5.900 2.395 7.772 1.00 0.00 C ATOM 440 CG GLN A 32 7.236 2.044 8.407 1.00 0.00 C ATOM 441 CD GLN A 32 8.330 3.029 8.046 1.00 0.00 C ATOM 442 OE1 GLN A 32 8.683 3.901 8.841 1.00 0.00 O ATOM 443 NE2 GLN A 32 8.875 2.895 6.843 1.00 0.00 N ATOM 0 H GLN A 32 3.553 3.172 7.666 1.00 0.00 H new ATOM 0 HA GLN A 32 5.734 4.182 8.953 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.122 1.772 8.214 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.937 2.152 6.710 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.122 2.014 9.491 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.533 1.044 8.090 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.552 2.158 6.216 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.617 3.529 6.546 1.00 0.00 H new ATOM 452 N THR A 33 6.053 4.582 5.680 1.00 0.00 N ATOM 453 CA THR A 33 6.761 5.345 4.659 1.00 0.00 C ATOM 454 C THR A 33 6.399 6.824 4.727 1.00 0.00 C ATOM 455 O THR A 33 7.268 7.690 4.640 1.00 0.00 O ATOM 456 CB THR A 33 6.448 4.817 3.246 1.00 0.00 C ATOM 457 OG1 THR A 33 5.032 4.783 3.038 1.00 0.00 O ATOM 458 CG2 THR A 33 7.028 3.424 3.048 1.00 0.00 C ATOM 0 H THR A 33 5.346 3.944 5.315 1.00 0.00 H new ATOM 0 HA THR A 33 7.826 5.225 4.857 1.00 0.00 H new ATOM 0 HB THR A 33 6.905 5.491 2.521 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.638 4.071 3.584 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.794 3.072 2.043 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.110 3.458 3.178 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.596 2.742 3.781 1.00 0.00 H new ATOM 466 N GLY A 34 5.109 7.106 4.885 1.00 0.00 N ATOM 467 CA GLY A 34 4.655 8.483 4.963 1.00 0.00 C ATOM 468 C GLY A 34 3.986 8.946 3.685 1.00 0.00 C ATOM 469 O GLY A 34 4.376 9.959 3.104 1.00 0.00 O ATOM 0 H GLY A 34 4.371 6.406 4.960 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.956 8.585 5.793 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.504 9.131 5.180 1.00 0.00 H new ATOM 473 N SER A 35 2.976 8.202 3.244 1.00 0.00 N ATOM 474 CA SER A 35 2.255 8.540 2.022 1.00 0.00 C ATOM 475 C SER A 35 3.209 9.074 0.958 1.00 0.00 C ATOM 476 O SER A 35 2.950 10.106 0.339 1.00 0.00 O ATOM 477 CB SER A 35 1.169 9.576 2.316 1.00 0.00 C ATOM 478 OG SER A 35 1.685 10.656 3.075 1.00 0.00 O ATOM 0 H SER A 35 2.639 7.362 3.714 1.00 0.00 H new ATOM 0 HA SER A 35 1.787 7.632 1.642 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.756 9.950 1.379 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.350 9.105 2.859 1.00 0.00 H new ATOM 0 HG SER A 35 2.500 10.995 2.649 1.00 0.00 H new ATOM 484 N ARG A 36 4.313 8.364 0.751 1.00 0.00 N ATOM 485 CA ARG A 36 5.306 8.766 -0.236 1.00 0.00 C ATOM 486 C ARG A 36 4.823 8.458 -1.651 1.00 0.00 C ATOM 487 O ARG A 36 4.755 9.346 -2.501 1.00 0.00 O ATOM 488 CB ARG A 36 6.635 8.054 0.026 1.00 0.00 C ATOM 489 CG ARG A 36 7.822 8.708 -0.662 1.00 0.00 C ATOM 490 CD ARG A 36 8.357 9.880 0.145 1.00 0.00 C ATOM 491 NE ARG A 36 9.188 10.768 -0.664 1.00 0.00 N ATOM 492 CZ ARG A 36 9.713 11.900 -0.210 1.00 0.00 C ATOM 493 NH1 ARG A 36 9.493 12.281 1.041 1.00 0.00 N ATOM 494 NH2 ARG A 36 10.459 12.654 -1.007 1.00 0.00 N ATOM 0 H ARG A 36 4.542 7.507 1.254 1.00 0.00 H new ATOM 0 HA ARG A 36 5.454 9.842 -0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.818 8.028 1.100 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.556 7.020 -0.309 1.00 0.00 H new ATOM 0 HG2 ARG A 36 8.613 7.971 -0.804 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.525 9.052 -1.653 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.523 10.444 0.562 1.00 0.00 H new ATOM 0 HD3 ARG A 36 8.940 9.505 0.986 1.00 0.00 H new ATOM 0 HE ARG A 36 9.375 10.504 -1.631 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.920 11.704 1.656 1.00 0.00 H new ATOM 0 HH12 ARG A 36 9.897 13.151 1.388 1.00 0.00 H new ATOM 0 HH21 ARG A 36 10.630 12.364 -1.970 1.00 0.00 H new ATOM 0 HH22 ARG A 36 10.862 13.523 -0.657 1.00 0.00 H new ATOM 508 N SER A 37 4.488 7.195 -1.894 1.00 0.00 N ATOM 509 CA SER A 37 4.015 6.769 -3.206 1.00 0.00 C ATOM 510 C SER A 37 3.445 5.355 -3.145 1.00 0.00 C ATOM 511 O SER A 37 3.865 4.540 -2.324 1.00 0.00 O ATOM 512 CB SER A 37 5.154 6.829 -4.227 1.00 0.00 C ATOM 513 OG SER A 37 5.227 8.107 -4.835 1.00 0.00 O ATOM 0 H SER A 37 4.535 6.449 -1.200 1.00 0.00 H new ATOM 0 HA SER A 37 3.222 7.449 -3.517 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.100 6.602 -3.735 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.002 6.067 -4.992 1.00 0.00 H new ATOM 0 HG SER A 37 4.984 8.795 -4.181 1.00 0.00 H new ATOM 519 N ILE A 38 2.486 5.073 -4.021 1.00 0.00 N ATOM 520 CA ILE A 38 1.859 3.758 -4.068 1.00 0.00 C ATOM 521 C ILE A 38 2.906 2.650 -4.114 1.00 0.00 C ATOM 522 O ILE A 38 2.776 1.632 -3.436 1.00 0.00 O ATOM 523 CB ILE A 38 0.930 3.621 -5.289 1.00 0.00 C ATOM 524 CG1 ILE A 38 -0.185 4.667 -5.229 1.00 0.00 C ATOM 525 CG2 ILE A 38 0.345 2.218 -5.354 1.00 0.00 C ATOM 526 CD1 ILE A 38 -1.179 4.427 -4.114 1.00 0.00 C ATOM 0 H ILE A 38 2.127 5.737 -4.707 1.00 0.00 H new ATOM 0 HA ILE A 38 1.268 3.658 -3.158 1.00 0.00 H new ATOM 0 HB ILE A 38 1.514 3.792 -6.193 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.260 5.654 -5.102 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.715 4.677 -6.181 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.309 2.136 -6.222 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.152 1.491 -5.439 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.228 2.020 -4.448 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.941 5.206 -4.132 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.652 3.454 -4.251 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.662 4.447 -3.155 1.00 0.00 H new ATOM 538 N GLU A 39 3.946 2.859 -4.916 1.00 0.00 N ATOM 539 CA GLU A 39 5.016 1.878 -5.048 1.00 0.00 C ATOM 540 C GLU A 39 5.787 1.733 -3.739 1.00 0.00 C ATOM 541 O GLU A 39 6.084 0.622 -3.301 1.00 0.00 O ATOM 542 CB GLU A 39 5.972 2.281 -6.173 1.00 0.00 C ATOM 543 CG GLU A 39 5.380 2.118 -7.562 1.00 0.00 C ATOM 544 CD GLU A 39 6.441 1.962 -8.634 1.00 0.00 C ATOM 545 OE1 GLU A 39 7.035 2.986 -9.033 1.00 0.00 O ATOM 546 OE2 GLU A 39 6.678 0.818 -9.075 1.00 0.00 O ATOM 0 H GLU A 39 4.070 3.698 -5.483 1.00 0.00 H new ATOM 0 HA GLU A 39 4.564 0.917 -5.292 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.267 3.321 -6.033 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.879 1.680 -6.101 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.726 1.246 -7.574 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.760 2.985 -7.793 1.00 0.00 H new ATOM 553 N ALA A 40 6.107 2.864 -3.119 1.00 0.00 N ATOM 554 CA ALA A 40 6.841 2.865 -1.860 1.00 0.00 C ATOM 555 C ALA A 40 6.289 1.814 -0.902 1.00 0.00 C ATOM 556 O ALA A 40 7.037 1.005 -0.355 1.00 0.00 O ATOM 557 CB ALA A 40 6.791 4.244 -1.220 1.00 0.00 C ATOM 0 H ALA A 40 5.869 3.792 -3.469 1.00 0.00 H new ATOM 0 HA ALA A 40 7.880 2.614 -2.074 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.343 4.229 -0.280 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.240 4.974 -1.893 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.754 4.518 -1.027 1.00 0.00 H new ATOM 563 N ALA A 41 4.975 1.834 -0.704 1.00 0.00 N ATOM 564 CA ALA A 41 4.323 0.882 0.187 1.00 0.00 C ATOM 565 C ALA A 41 4.567 -0.552 -0.269 1.00 0.00 C ATOM 566 O ALA A 41 5.167 -1.350 0.453 1.00 0.00 O ATOM 567 CB ALA A 41 2.830 1.167 0.262 1.00 0.00 C ATOM 0 H ALA A 41 4.341 2.499 -1.148 1.00 0.00 H new ATOM 0 HA ALA A 41 4.755 0.998 1.181 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.356 0.449 0.931 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.671 2.176 0.642 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.393 1.080 -0.733 1.00 0.00 H new ATOM 573 N LEU A 42 4.099 -0.875 -1.469 1.00 0.00 N ATOM 574 CA LEU A 42 4.267 -2.215 -2.021 1.00 0.00 C ATOM 575 C LEU A 42 5.709 -2.688 -1.875 1.00 0.00 C ATOM 576 O LEU A 42 5.963 -3.864 -1.618 1.00 0.00 O ATOM 577 CB LEU A 42 3.858 -2.236 -3.495 1.00 0.00 C ATOM 578 CG LEU A 42 2.364 -2.075 -3.780 1.00 0.00 C ATOM 579 CD1 LEU A 42 2.134 -1.733 -5.244 1.00 0.00 C ATOM 580 CD2 LEU A 42 1.610 -3.341 -3.401 1.00 0.00 C ATOM 0 H LEU A 42 3.600 -0.227 -2.079 1.00 0.00 H new ATOM 0 HA LEU A 42 3.623 -2.894 -1.462 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.394 -1.439 -4.011 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.191 -3.178 -3.930 1.00 0.00 H new ATOM 0 HG LEU A 42 1.984 -1.254 -3.172 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.065 -1.622 -5.428 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.642 -0.799 -5.484 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.529 -2.532 -5.871 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.549 -3.209 -3.610 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.993 -4.180 -3.982 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.748 -3.542 -2.339 1.00 0.00 H new ATOM 592 N GLU A 43 6.650 -1.762 -2.038 1.00 0.00 N ATOM 593 CA GLU A 43 8.067 -2.085 -1.923 1.00 0.00 C ATOM 594 C GLU A 43 8.445 -2.362 -0.470 1.00 0.00 C ATOM 595 O GLU A 43 9.179 -3.306 -0.177 1.00 0.00 O ATOM 596 CB GLU A 43 8.920 -0.942 -2.475 1.00 0.00 C ATOM 597 CG GLU A 43 10.359 -0.966 -1.987 1.00 0.00 C ATOM 598 CD GLU A 43 11.323 -0.350 -2.983 1.00 0.00 C ATOM 599 OE1 GLU A 43 11.091 0.807 -3.394 1.00 0.00 O ATOM 600 OE2 GLU A 43 12.307 -1.024 -3.352 1.00 0.00 O ATOM 0 H GLU A 43 6.456 -0.783 -2.250 1.00 0.00 H new ATOM 0 HA GLU A 43 8.257 -2.985 -2.508 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.914 -0.988 -3.564 1.00 0.00 H new ATOM 0 HB3 GLU A 43 8.466 0.008 -2.194 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.427 -0.429 -1.041 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.655 -1.996 -1.790 1.00 0.00 H new ATOM 607 N TYR A 44 7.940 -1.531 0.435 1.00 0.00 N ATOM 608 CA TYR A 44 8.226 -1.683 1.856 1.00 0.00 C ATOM 609 C TYR A 44 7.787 -3.056 2.357 1.00 0.00 C ATOM 610 O TYR A 44 8.514 -3.721 3.095 1.00 0.00 O ATOM 611 CB TYR A 44 7.525 -0.586 2.659 1.00 0.00 C ATOM 612 CG TYR A 44 7.346 -0.927 4.122 1.00 0.00 C ATOM 613 CD1 TYR A 44 6.317 -1.763 4.539 1.00 0.00 C ATOM 614 CD2 TYR A 44 8.205 -0.414 5.085 1.00 0.00 C ATOM 615 CE1 TYR A 44 6.149 -2.076 5.874 1.00 0.00 C ATOM 616 CE2 TYR A 44 8.045 -0.723 6.422 1.00 0.00 C ATOM 617 CZ TYR A 44 7.016 -1.555 6.812 1.00 0.00 C ATOM 618 OH TYR A 44 6.853 -1.864 8.143 1.00 0.00 O ATOM 0 H TYR A 44 7.330 -0.745 0.209 1.00 0.00 H new ATOM 0 HA TYR A 44 9.303 -1.594 1.995 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.100 0.336 2.577 1.00 0.00 H new ATOM 0 HB3 TYR A 44 6.547 -0.392 2.217 1.00 0.00 H new ATOM 0 HD1 TYR A 44 5.638 -2.175 3.807 1.00 0.00 H new ATOM 0 HD2 TYR A 44 9.012 0.238 4.784 1.00 0.00 H new ATOM 0 HE1 TYR A 44 5.343 -2.725 6.182 1.00 0.00 H new ATOM 0 HE2 TYR A 44 8.722 -0.315 7.158 1.00 0.00 H new ATOM 0 HH TYR A 44 7.548 -1.417 8.670 1.00 0.00 H new ATOM 628 N ILE A 45 6.593 -3.472 1.949 1.00 0.00 N ATOM 629 CA ILE A 45 6.057 -4.766 2.354 1.00 0.00 C ATOM 630 C ILE A 45 6.943 -5.906 1.863 1.00 0.00 C ATOM 631 O ILE A 45 7.188 -6.871 2.587 1.00 0.00 O ATOM 632 CB ILE A 45 4.627 -4.975 1.821 1.00 0.00 C ATOM 633 CG1 ILE A 45 3.690 -3.901 2.377 1.00 0.00 C ATOM 634 CG2 ILE A 45 4.124 -6.364 2.184 1.00 0.00 C ATOM 635 CD1 ILE A 45 2.445 -3.695 1.543 1.00 0.00 C ATOM 0 H ILE A 45 5.979 -2.933 1.339 1.00 0.00 H new ATOM 0 HA ILE A 45 6.034 -4.771 3.444 1.00 0.00 H new ATOM 0 HB ILE A 45 4.644 -4.889 0.735 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.397 -4.175 3.391 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.232 -2.958 2.446 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.112 -6.496 1.800 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.780 -7.115 1.744 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.119 -6.477 3.268 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.827 -2.920 1.996 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.728 -3.390 0.536 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.881 -4.626 1.495 1.00 0.00 H new